(1R,2R,3S)-N-tert-butyl-2-methyl-2-(4-methylphenyl)-3-phenylmethoxycyclopropane-1-carboxamide

C23H29NO2 — CID 139041674

IUPAC(1R,2R,3S)-N-tert-butyl-2-methyl-2-(4-methylphenyl)-3-phenylmethoxycyclopropane-1-carboxamide
SMILESCc1ccc([C@]2(C)[C@@H](OCc3ccccc3)[C@@H]2C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C23H29NO2/c1-16-11-13-18(14-12-16)23(5)19(21(25)24-22(2,3)4)20(23)26-15-17-9-7-6-8-10-17/h6-14,19-20H,15H2,1-5H3,(H,24,25)/t19-,20+,23+/m1/s1
InChIKeyQLBKCSRQALTKKX-QTEQDKRBSA-N
MW351.49 g/mol
LogP4.38
Rot. Bonds5

About (1R,2R,3S)-N-tert-butyl-2-methyl-2-(4-methylphenyl)-3-phenylmethoxycyclopropane-1-carboxamide

(1R,2R,3S)-N-tert-butyl-2-methyl-2-(4-methylphenyl)-3-phenylmethoxycyclopropane-1-carboxamide (PubChem CID 139041674) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is (1R,2R,3S)-N-tert-butyl-2-methyl-2-(4-methylphenyl)-3-phenylmethoxycyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S)-N-tert-butyl-2-methyl-2-(4-methylphenyl)-3-phenylmethoxycyclopropane-1-carboxamide
PubChem CID139041674
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name(1R,2R,3S)-N-tert-butyl-2-methyl-2-(4-methylphenyl)-3-phenylmethoxycyclopropane-1-carboxamide
SMILESCc1ccc([C@]2(C)[C@@H](OCc3ccccc3)[C@@H]2C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C23H29NO2/c1-16-11-13-18(14-12-16)23(5)19(21(25)24-22(2,3)4)20(23)26-15-17-9-7-6-8-10-17/h6-14,19-20H,15H2,1-5H3,(H,24,25)/t19-,20+,23+/m1/s1
InChIKeyQLBKCSRQALTKKX-QTEQDKRBSA-N
XLogP4.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Benzyloxy)-N~1~,N~6~-di-tert-butylhexanediimidic acid
CID 59311
N-[cis-4-(benzyloxy)tetrahydro-2H-pyran-3-yl]-1-(4-methylphenyl)cyclopropanecarboxamide
CID 91764390
(1R,2R,3S)-N-tert-butyl-2-methyl-2-phenyl-3-phenylmethoxycyclopropane-1-carboxamide
CID 102497858
Pasha
CID 139041673
1-(4-fluorophenyl)-N-[3-(1-phenylethoxy)propyl]cyclopropane-1-carboxamide
CID 46558430
N-[3-(1-phenylethoxy)propyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 133998381
2-(4-fluorophenyl)-N-[3-(1-phenylethoxy)propyl]cyclopropane-1-carboxamide
CID 133998382
2-(2-fluorophenyl)-N-[3-(1-phenylethoxy)propyl]cyclopropane-1-carboxamide
CID 133998383
2,2-Diphenyltetrahydrofuran-5-acetamide, N-t-butyl-
CID 593827
trans-(1R,2S)-2-phenylmethoxy-1-[(2R)-2-phenylpropyl]cyclopentane-1-carboxamide
CID 58132177
3-Methoxy-2-methyl-2,3-diphenylpropanamide
CID 66745873
4-Cyclopropyl-4-[2-(2-methoxy-2-phenylethyl)phenyl]pentanamide
CID 67553793

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-N-tert-butyl-2-methyl-2-(4-methylphenyl)-3-phenylmethoxycyclopropane-1-carboxamide?
The IUPAC name of (1R,2R,3S)-N-tert-butyl-2-methyl-2-(4-methylphenyl)-3-phenylmethoxycyclopropane-1-carboxamide (CID 139041674) is (1R,2R,3S)-N-tert-butyl-2-methyl-2-(4-methylphenyl)-3-phenylmethoxycyclopropane-1-carboxamide.
What is the SMILES notation for (1R,2R,3S)-N-tert-butyl-2-methyl-2-(4-methylphenyl)-3-phenylmethoxycyclopropane-1-carboxamide?
The canonical SMILES for (1R,2R,3S)-N-tert-butyl-2-methyl-2-(4-methylphenyl)-3-phenylmethoxycyclopropane-1-carboxamide is Cc1ccc([C@]2(C)[C@@H](OCc3ccccc3)[C@@H]2C(=O)NC(C)(C)C)cc1.
What is the InChIKey of (1R,2R,3S)-N-tert-butyl-2-methyl-2-(4-methylphenyl)-3-phenylmethoxycyclopropane-1-carboxamide?
The InChIKey is QLBKCSRQALTKKX-QTEQDKRBSA-N. The full InChI is InChI=1S/C23H29NO2/c1-16-11-13-18(14-12-16)23(5)19(21(25)24-22(2,3)4)20(23)26-15-17-9-7-6-8-10-17/h6-14,19-20H,15H2,1-5H3,(H,24,25)/t19-,20+,23+/m1/s1.
What are the key properties of (1R,2R,3S)-N-tert-butyl-2-methyl-2-(4-methylphenyl)-3-phenylmethoxycyclopropane-1-carboxamide?
(1R,2R,3S)-N-tert-butyl-2-methyl-2-(4-methylphenyl)-3-phenylmethoxycyclopropane-1-carboxamide has a molecular weight of 351.49 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-N-tert-butyl-2-methyl-2-(4-methylphenyl)-3-phenylmethoxycyclopropane-1-carboxamide is sourced from PubChem (CID 139041674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).